Information card for entry 2226774

Structure parameters

• Chemical name: Diethyl 2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(4-methoxyphenyl)methyl]propanedioate
• Formula: C20 H26 N2 O5
• Calculated formula: C20 H26 N2 O5
• SMILES: O=C(OCC)C(C(n1nc(cc1C)C)c1ccc(OC)cc1)C(=O)OCC
• Title of publication: Diethyl 2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(4-methoxyphenyl)methyl]propanedioate
• Authors of publication: Meskini, Ihssan; Daoudi, Maria; Daran, Jean-Claude; Kerbal, Abdelali; Zouihri, Hafid
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o1965
• a: 11.9618 ± 0.0003 Å
• b: 7.9681 ± 0.0002 Å
• c: 21.1269 ± 0.0006 Å
• α: 90°
• β: 96.504 ± 0.001°
• γ: 90°
• Cell volume: 2000.7 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Cell measurement pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0694
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes